ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate

C17H19NO4S — CID 874835

IUPACethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc(C)c1C
InChIInChI=1S/C17H19NO4S/c1-5-21-17(20)15-11(3)12(4)23-16(15)18-14(19)9-8-13-7-6-10(2)22-13/h6-9H,5H2,1-4H3,(H,18,19)/b9-8+
InChIKeyPYMCUMWHDZULCD-CMDGGOBGSA-N
MW333.41 g/mol
LogP4.09
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 874835) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID874835
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc(C)c1C
InChIInChI=1S/C17H19NO4S/c1-5-21-17(20)15-11(3)12(4)23-16(15)18-14(19)9-8-13-7-6-10(2)22-13/h6-9H,5H2,1-4H3,(H,18,19)/b9-8+
InChIKeyPYMCUMWHDZULCD-CMDGGOBGSA-N
XLogP4.09
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 874835) is ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is PYMCUMWHDZULCD-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-5-21-17(20)15-11(3)12(4)23-16(15)18-14(19)9-8-13-7-6-10(2)22-13/h6-9H,5H2,1-4H3,(H,18,19)/b9-8+.
What are the key properties of ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 874835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).